MMsINC Database Search


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MMsINC code: MMs01237942

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S1(=O)(=O)CC(NC(=O)\C(=C/C=2COc3c(C=2)cccc3)\C#N)CC1

InChI:

InChI=1/C17H16N2O4S/c18-9-14(17(20)19-15-5-6-24(21,22)11-15)8-12-7-13-3-1-2-4-16(13)23-10-12/h1-4,7-8,15H,5-6,10-11H2,(H,19,20)/b14-8-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0412 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.6002	SlogP: 1.21568	Reactive groups: 0

Topological Properties
Globularity: 0.0893023	Sterimol/B1: 2.64991	Sterimol/B2: 3.97818	Sterimol/B3: 4.83684
Sterimol/B4: 7.81309	Sterimol/L: 15.3866

Surface and Volume Properties
Accessible surface: 561.834	Positive charged surface: 318.789	Negative charged surface: 243.045	Volume: 305
Hydrophobic surface: 377.36	Hydrophilic surface: 184.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.